Legitimate utilization of large descriptor pools for QSPR/QSAR models.
The use of large descriptor pools in multilinear QSAR/QSPR approaches has recently been increasingly criticized for their sensitivity to "chance correlations". Statistical experiments substituting "real descriptor" pools by random numbers were stated to demonstrate such sensitivity. While contributing positively to the improvement of the QSAR/QSPR methodology, these approaches claim complete interchangeability between the molecular descriptors used in QSAR/QSPR models and random numbers. Here, we demonstrate that when used correctly the large molecular descriptor pools are (i) not comparable with random numbers and (ii) can give very helpful QSPR conclusions.
Katritzky
Alan R
AR
Institute of Chemistry, Tallinn University of Technology, Ehitajate tee 5, Tallinn 19086, Estonia. katritzky@chem.ufl.edu
Dobchev
Dimitar A
DA
Slavov
Svetoslav
S
Karelson
Mati
M
D000465:Algorithms; D016208:Databases, Factual; D015195:Drug Design; D048088:Informatics; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship